- ChimeraX-users - RBVI Mailing Lists

Superimposition with chimeraX
by 이현숙 20 Mar '22

20 Mar '22

Hello. I would like to superimpose chemical structure to protein structure. Protein structure was created by tool - structure predict - alphafold. Chemical structure was added to the protein structure( via tool - structure edit - add smile string - build structure) My question is : when chemical structure is added on the protein structure, chemical structure is located at the active site OR just located at the center of protein structure ? I want the 1st one (located at the active site) then how can I do through ChimeraX? Thank you. Hyunsook

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Aligning volumes without resampling - Saving a map relative to another
by Helge Paternoga 17 Mar '22

17 Mar '22

Hi, I would like to know if it is possible to save a .mrc map relative to another one. Basically, I would like to superpose two volumes and compare them outside of ChimeraX (i. e. using Coot) without resampling in ChimeraX, as it is my understanding that resampling changes the volume in question. I noticed that "fitmap" outputs the rotation etc. in the log, but I do not know if and how I can apply this to a map. Many thanks in advance, Helge

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Uninstalling ChimeraX
by Shivam Gupta 17 Mar '22

17 Mar '22

Dear Support team, I am using a ChimeraX commercial license ( RHEL-8 ) but now I am trying to uninstall it using the command 'yum remove chimerax' with and without root privileges but hard luck. I also tried to use 'ChimeraX_main.py --uninstall' from its own directory but again no success. Could you please guide me over uninstalling chimerax. Thank you Looking forward to hearing from you soon. Have a nice day ahead. Thanks -- 株式会社ファーマフーズ Biomedical Department グプタシヴァム Gupta Shivam 〒615-8245 京都市西京区御陵大原1-49 TEL:075-748-9811 FAX:075-948-9818 E-mail: *shivam-gupta(a)pharmafoods.co.jp <a-higashiyama(a)pharmafoods.co.jp>* URL: http://www.pharmafoods.co.jp/

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map segmentation
by Dmitry Semchonok 17 Mar '22

17 Mar '22

Dear colleagues, Fast questions. 1. How to segment the selected segment? So I have a) segmented the map using the segment map tool b) selected 1 piece. b) I want to segment that selected piece on the smaller parts 2. how to increase the threshold of the segmented map? Thank you Kind regards, Dmitry

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Fwd: Chimerax ISOLDE install Error
by Eric Pettersen 17 Mar '22

17 Mar '22

> Begin forwarded message: > > From: HONG ZHAN <hzhan3(a)wisc.edu <mailto:hzhan3@wisc.edu>> > Subject: Chimerax ISOLDE install Error > Date: March 17, 2022 at 8:02:25 AM PDT > > > Hi all, > > I am installing ISOLDE on my daily build ChimeraX (v1.4.dev202203170703 (2022-03-17) and it showed this error: > > Downloading bundle ChimeraX_ISOLDE-1.3-cp39-cp39-win_amd64.whl > Looking in indexes: https://pypi.org/simple <https://pypi.org/simple>, https://cxtoolshed.rbvi.ucsf.edu/pypi/ <https://cxtoolshed.rbvi.ucsf.edu/pypi/> > Processing c:\users\unchwaniwala\downloads\chimerax_isolde-1.3-cp39-cp39-win_amd64.whl > Requirement already satisfied: ChimeraX-Arrays~=1.0 in c:\program files\chimerax 1.4.dev202203170703\bin\lib\site-packages (from ChimeraX-ISOLDE==1.3) (1.0) > ERROR: Could not find a version that satisfies the requirement ChimeraX-AtomicLibrary~=4.2 (from chimerax-isolde) (from versions: none) > ERROR: No matching distribution found for ChimeraX-AtomicLibrary~=4.2 > > I tried to look up online but not very useful information I found. Is a missing package I should install? Or how can I chnage the range for ChimeraX-AtomicLibrary? > > Thanks! > Hong

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Placing Centroid at center of selection
by German Barcenas 16 Mar '22

16 Mar '22

Hello, I am trying to place a centroid <https://www.cgl.ucsf.edu/chimerax/docs/user/commands/define.html#centroid> marker at the center of a selection of atoms, for example in the middle of a benzene ring that is at some arbitrary position in my system. I want to do some distance measurements here. I can do something like this: shape sphere color orange radius 0.25 center sel where the center sel places the sphere where I want, but these spheres can't be used to make measurements. Instead I think I need a marker object, such as: define centroid radius 0.25 color orange But I don't know how to recreate that `center sel` position. I have tried define centroid radius 0.25 color orange position center define centroid radius 0.25 color orange position center sel define centroid radius 0.25 color orange position sel These do not work. I am under the impression that the centroid is a marker object and should have some position argument. Can anyone help me? Thanks, -- German Barcenas Ph.D Candidate | Materials Science and Engineering Materials Modeling and Theory Group Boise State University germanbarcenas(a)u.boisestate.edu | 940-577-5094

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Chimera and ChimeraX commercial license
by Jai Vekeria 15 Mar '22

15 Mar '22

Hello, My name is Jai, I am a data scientist at Tectonic Therapeutics in Watertown MA, I would like to purchase 5 commercial licenses for Chimera and ChimeraX, I am assuming based on the little technical information included on the product page, that any windows 10 64-bit machine would suffice, we have some machine with a 1 Gb of ram and a 1.2Ghz processor and no GPU that we plan to use. Thanks, Jai Disclaimer The information contained in this communication from the sender is confidential. It is intended solely for use by the recipient and others authorized to receive it. If you are not the recipient, you are hereby notified that any disclosure, copying, distribution or taking action in relation of the contents of this information is strictly prohibited and may be unlawful. This email has been scanned for viruses and malware, and may have been automatically archived by Mimecast Ltd, an innovator in Software as a Service (SaaS) for business. Providing a safer and more useful place for your human generated data. Specializing in; Security, archiving and compliance. To find out more visit the Mimecast website.

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Outputting ChimeraX RMSD values after using matchmaker in a .PY script?
by Steven Truong 14 Mar '22

14 Mar '22

Dear ChimeraX admins, I am using matchmaker (mmaker) since the RMSD calculations done using the function have been very useful. However, I’m currently having some trouble outputting these values. At first, I tried to use matchmaker in a .PY script and then output these values via “log save”. Unfortunately, I haven’t been able to get this to work because whenever I try to do “log save” in a script (in terminal/command line), I get “no log tool to save”. Is there a way to “log save” if running a .PY script in a command line? Or is there a simpler way to get the values I need from matchmaker? Thank you for your help, Steven Truong sdt45(a)cam.ac.uk<mailto:sdt45@cam.ac.uk>

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solvate
by Joe Greenstone 13 Mar '22

13 Mar '22

In Chimera, solvation can be done via Tools/Structure Editing/Solvate How is solvation done in ChimeraX ? Thanks in advance.

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Aligning small molecules, ligands
by Noriega, Heather 12 Mar '22

12 Mar '22

Hello, I hope you are well Elaine. I am wondering if there is a way to align my combined model UNL to my model 2. In hopes this could be a reference model of my docking done in Chimera for future builds. I did figure out the bonding, thank you. :) I attached the session, and have read the align command. I am just unsure how to manipulate it to superimpose the ligand. align matchatoms (the whole model 2) toAtoms (UNL on model 1). Thanks for your help. Thank you, Heather Noriega PhD-Pharmaceutical Science student Howard University heather.noriega(a)bison.howard.edu 520-203-1883

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2D Residue Plot
by Avinoam Aryeh Singer 11 Mar '22

11 Mar '22

Hey there, I was wondering whether there was a way to control the angle of the 2D residue plot generated from the "Interfaces" tool, such that creating plots from two aligned proteins will give me comparable plots. As you can see in the image below, the two structures are slightly rotated relative to one another, despite being aligned. Thanks! Avi Singer ?[cid:05b972a6-633f-4ee1-a7ce-ee7cf1f78284] Avinoam Singer PhD Candidate | Keating Lab Massachusetts Institute of Technology

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Joining models together in ChimeraX
by Christopher Camitta 10 Mar '22

10 Mar '22

Hi all, I am trying to join together two protein structures (in my case, one protein without the N-terminal domain combined with the NTD of a related protein). I came across a tutorial on how to do this in Chimera ( https://2019.igem.org/wiki/images/f/f3/T--UNSW_Australia--Daniel_Winter_Chi…) but from what I can tell ChimeraX's Build Structure tool doesn't have the options required to do this. Is there a way to join together two models in ChimeraX? Thanks, Chris

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ChimeraX
by Alejandro Amor 10 Mar '22

10 Mar '22

Hi there: I am trying to download ChimeraX for academic use and can't find a link to do it. Can you please provide some guidance? Thanks, Alex ______________________________ Alejandro Amor-Coarasa, PhD Assistant Professor of Nuclear Medicine in Radiology Director of the Radiochemistry Laboratory Albert Einstein College of Medicine 1300 Morris Park, 703-GB Bronx, NY 10461 Work: 718-430-3776 cell: 786-543-1534 e-mail: alejandro.amor(a)einsteinmed.org

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Analysis of the protein-ligand interactions using ViewDock
by Enrico Martinez 09 Mar '22

09 Mar '22

Dear ChimeraX users! I would like to use ChimeraX to calculate protein-ligand contacts established in docking calculations for the ensemble of the docking solutions (88 conformations of the ligand saved in multi-model format). Basically using the GUI of the UCSF Chimera previously I could do the following routine for the analysis of docking results: 1. Open the protein PDB 2. Use the Surface/Binding Analysis > ViewDock tool to open the docking poses 3. Using the Model Panel, select all docking poses 4. Use the Surface/Binding Analysis > FindHBond tool to locate all H-bonds. Make sure to check "Only find H-bonds with at least 1 end selected". You can check "write information to file" to save the H-bonds. May I adapt this protocol with the ChimeraX to perform such computing in batch (no-gui mode)? What should be the differences in the commands between Chimera and ChimeraX ( I've already seen that ViewDock is available in the ChimeraX as well...) Many thanks in advance! Cheers Enrico

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Unable to vary atomRadius by relative amounts
by Christopher Handelmann 04 Mar '22

04 Mar '22

Hi, I am trying to adjust the size of multiple individual residues in a molecule. I am attempting this with the "size [Target] atomRadius +[value]" command. When I run this, it doesn't perform a relative shift of each atom size in the residue but appears to set all atoms in the residue to an absolute size of the value. The documentation states that including the plus sign should make it a relative change. I am using ChimeraX 1.2.5. I appreciate your help figuring this out, Christopher Handelmann

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How to view consurf result in chimerax
by Shin, Yeonoh 03 Mar '22

03 Mar '22

Hello, I ran MSA in Consurf website, however I can not open the color-coded pdb result in Chimera or ChimeraX. When I click the link, attached error shows up. When I tried to open the link in chimeraX command line, another error shows up (attached). Could you tell me what I need to do to see the color-coded result in Chimera or X? Thank you. Yeonoh

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Commands - bond angle and minimize
by chung kelvin 02 Mar '22

02 Mar '22

Hello all and Elaine, I am new here and would greatly appreciate Elaine and the Chimera Team, ChimeraX is so wonderful and you guys are not just providing the support to scientists, but advancing drug discovery and life science for humanity. Long story short, I have 3 problems in creating an enzyme-substrate model 1. I make a bond between the substrate and the enzyme, however, I could not make a right bond angle (kindly see the attached file, the bond angle between "Ser70 OG", "UNL1 C7", and "UNL1 O2", should be 120). I tried the command "bond angle", but don't know how to use it, and could not find the description about this command. How could this command be used? Could the bond angle be changed in Chimera? 2. 3. If the bond angle can be fixed, I need to eliminate any clashes before conducting energy minimization, however, the Tool "Rotamer" could not be applied to this covalently bound ligand. Is there some way to generate "rotamer" for this case? 4. 5. In the old version Chimera, there is a Tool called "minimize structure" and "Join Model (under "Build structure")" would it be any similar Tool in ChimeraX? 6. Again, thank you very much for your help. Cheers Kelvin Chung ABCT Department The Hong Kong Polytechnic University

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Permission denied writing file...
by 翼翱张 01 Mar '22

01 Mar '22

Hi Sir/Madam, When I press the button ‘save snap shot to desk’, it shows ‘Permission denied writing file C:\Users\zhang\Desktop\image1.png’. how should I open the permission? Please help me. Looking forward to your reply. Sincerely, Wing 从 Windows 版邮件<https://go.microsoft.com/fwlink/?LinkId=550986>发送

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Surface rendered trajectory
by Venkatareddy Dadireddy 01 Mar '22

01 Mar '22

Hi, I am visualizing MD trajectory in ChimeraX and making movie of a trajectory. I want to incorporate "time stamp" of a trajectory into my movie. How can I do it in ChimeraX? Thank you, Venkat

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Re: [chimerax-users] How to view SwissDock output in ViewDockX
by Eden Fussner - Dupas 27 Feb '22

27 Feb '22

Hi Elaine, I’m not sure if you’ve answered this elsewhere - but I am having the same issue another user was having. The output of Swissdock isn’t being recognized by the ViewDockX tool. I am trying to pick the best model stearic acid in this PLAT protein (an AlphaFold model). Any help would be most appreciated. Warmly, Eden

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Stack thickness question and cine playing?
by Rubenstein, Jason 25 Feb '22

25 Feb '22

Hi! Two questions: 1. This 3D dataset is only about 30 mm thick in the Z direction. When ChimeraX is displaying it, it shows the thickness about 50x too thick. Any way to adjust this? [cid:007921ae-20a5-4928-963c-23013d90a69e] 1. this is a "4D" dataset, with 20 phases of 3D stacks. Any way to "play" the cine? Thanks! Jason Rubenstein, M.D. Codirector, Cardiac MRI Associate Professor, Medical College of Wisconsin

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Surface zone and movie recording
by Lewandowski, Jozef 25 Feb '22

25 Feb '22

Hi, I would like to use "surface zone" command to visualise a substrate channel in an animation of an MD trajectory. For that I would like to regenerate the surface every frame with "perframe". However, if I do that when I record the movie the entire surface (instead of just the selected zone) will flash before the zone is displayed. Is there any way so that only the surface zone will be displayed from frame to frame without the entire surface flashing? I essentially just would like to follow the changes to the substrate channel without any distractions. Thank you, Józef ------------------------------------------------------------------------------------------------------ Józef R. Lewandowski Professor | Department of Chemistry | University of Warwick<http://www2.warwick.ac.uk/> j.r.lewandowski(a)warwick.ac.uk<mailto:j.r.lewandowski@warwick.ac.uk> | External: +44 (0) 24 76151355 | Internal: 51355 Millburn House: F07 | Coventry CV4 7AL | Find us on the interactive map<http://www2.warwick.ac.uk/about/visiting/maps/interactive/> Lewandowski group website<https://www2.warwick.ac.uk/fac/sci/chemistry/research/lewandowski/lewandows…> | Warwick solid-state NMR group website<http://www2.warwick.ac.uk/fac/sci/physics/research/condensedmatt/nmr/>

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Ask for help with chimeraX
by 培慧张 25 Feb '22

25 Feb '22

Dear UCSF ChimeraX： We love the software you developed, ChimeraX. With high-performance rendering of large structures and data, the ability to quickly and microfiber slim readers and write millimeter ciliates, fast and robust solvent elimination surfaces, interactive ambient occlusion lighting, and curved cylindrical "tube" spirals with cartoon integration, our research team especially loves your software. Compared with UCSF Chimera1.16, we found that ChimeraX lacks the function of Organization, but we really need this function, how can we choose to use ChimeraX to solve the problem of missing this function? Can we use this feature as an external software plug into The SummerX? Hope to get help from your school and restore me, thank you.

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Re: [chimerax-users] correct format for attribute information file (.defattr)
by Rangarajan, Amith 24 Feb '22

24 Feb '22

Hello everyone, I am trying to add mutation counts as a attribute and use it to generate a map of hotspots on the protein . I followed the format provided on chimerax documentation and i am getting this error : SyntaxError: Line 12 in KIT-mutations-count.defattr is either not of the form 'name: value' or is missing initial tab File "C:\Program Files\ChimeraX 1.3\bin\lib\site-packages\chimerax\std_commands\defattr.py", line 107, in defattr raise SyntaxError("Line %d in %s is either not of the form 'name: value'" i am on windows 11 using chimerax 1.3. thanks amith

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perspective or orthoscopic view - how to change
by Dmitry Semchonok 24 Feb '22

24 Feb '22

Dear colleagues, How to change the camera view for 3D map for from the perspective to orthoscopic or vice versa Thank you Sincerely, Dmitry

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